5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one

C19H13BrClF3N2O — CID 134565298

IUPAC5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cc(Br)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H13BrClF3N2O/c1-11-5-2-3-6-12(11)9-26-10-15(20)18(27)25-17(26)13-7-4-8-14(16(13)21)19(22,23)24/h2-8,10H,9H2,1H3
InChIKeyLLIPLFDLLICTKD-UHFFFAOYSA-N
MW457.68 g/mol
LogP5.70
Rot. Bonds3

About 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one

5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 134565298) has the molecular formula C19H13BrClF3N2O and a molecular weight of 457.68 g/mol. Its IUPAC name is 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID134565298
Molecular FormulaC19H13BrClF3N2O
Molecular Weight457.68 g/mol
Exact Mass455.99
IUPAC Name5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cc(Br)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H13BrClF3N2O/c1-11-5-2-3-6-12(11)9-26-10-15(20)18(27)25-17(26)13-7-4-8-14(16(13)21)19(22,23)24/h2-8,10H,9H2,1H3
InChIKeyLLIPLFDLLICTKD-UHFFFAOYSA-N
XLogP5.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-hydroxypyrimidin-4-one
CID 134565208
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565214
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
CID 134565215
5-Amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565218
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
CID 134565219
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565295
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565301
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565303
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-fluoro-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565304
2-[[2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
CID 134565305
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 134565310
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one
CID 134565322

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 134565298) is 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one is Cc1ccccc1Cn1cc(Br)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is LLIPLFDLLICTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClF3N2O/c1-11-5-2-3-6-12(11)9-26-10-15(20)18(27)25-17(26)13-7-4-8-14(16(13)21)19(22,23)24/h2-8,10H,9H2,1H3.
What are the key properties of 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 457.68 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134565298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).